3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

• ChemBase编号: 3860
• 分子式: C34H34N4O4Zn
• 平均质量: 628.03816
• 单一同位素质量: 626.18714759
• SMILES: C/C=c\1/c(C)c2C=c3n4c(=Cc5c(CCC(=O)O)c(C)c6C=c7n8c(C=c1n2[Zn@]48n56)c(C)/c/7=C/C)c(CCC(=O)O)c3C
• Canonical SMILES: C/C=c\1/c(C)c2n3c1=Cc1c(C)c(c4n1[Zn@]13n3c(=C4)c(c(c3=Cc3n1c(=C2)/c(=C\C)/c3C)C)CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-
• InChIKey: OSHBEULYPOLYCE-STIJKOADSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
• IUPAC传统名: @zinc substituted heme C
• 别名: Zinc Substituted Heme C

登记号

• PubChem SID: 160967297; 46508051
• PubChem CID: 46936932

理论计算性质

JChem

• Acid pKa: 3.150327
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4349617
• LogD (pH = 7.4): -1.9391066
• Log P: -0.11959472
• 摩尔折射率: 174.1035 cm^3
• 极化性: 64.51424 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.26
• LOG S: -2.76
• 溶解度: 1.08e+00 g/l

详细说明

DrugBank - DB04249

Drug information: experimental